2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine

C36H38ClFN4O — CID 169234020

IUPAC2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine
SMILESC=C1/C=C\C(C(=C)NCC(c2cccc(F)c2)c2cc(C)c(OCC)c(-c3ccc(C)c(Cl)c3C)n2)=C/N=C(/C2CC2)N1
InChIInChI=1S/C36H38ClFN4O/c1-7-43-35-22(3)17-32(42-34(35)30-16-11-21(2)33(37)24(30)5)31(27-9-8-10-29(38)18-27)20-39-25(6)28-13-12-23(4)41-36(40-19-28)26-14-15-26/h8-13,16-19,26,31,39H,4,6-7,14-15,20H2,1-3,5H3,(H,40,41)/b13-12-,28-19+
InChIKeyYNGJYXUUTKZHSM-KGOMBXABSA-N
MW597.18 g/mol
LogP8.47
Rot. Bonds10

About 2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine

2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine (PubChem CID 169234020) has the molecular formula C36H38ClFN4O and a molecular weight of 597.18 g/mol. Its IUPAC name is 2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine
PubChem CID169234020
Molecular FormulaC36H38ClFN4O
Molecular Weight597.18 g/mol
Exact Mass596.27
IUPAC Name2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine
SMILESC=C1/C=C\C(C(=C)NCC(c2cccc(F)c2)c2cc(C)c(OCC)c(-c3ccc(C)c(Cl)c3C)n2)=C/N=C(/C2CC2)N1
InChIInChI=1S/C36H38ClFN4O/c1-7-43-35-22(3)17-32(42-34(35)30-16-11-21(2)33(37)24(30)5)31(27-9-8-10-29(38)18-27)20-39-25(6)28-13-12-23(4)41-36(40-19-28)26-14-15-26/h8-13,16-19,26,31,39H,4,6-7,14-15,20H2,1-3,5H3,(H,40,41)/b13-12-,28-19+
InChIKeyYNGJYXUUTKZHSM-KGOMBXABSA-N
XLogP8.47
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.18
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine with MolForge

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Related Compounds

6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine
CID 59256970
6-[4-[4-(4-But-1-enylcyclohexen-1-yl)-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine
CID 72263263
N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine
CID 156718289
N-[[(1aS,3S,7bS)-6-chloro-3-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]-1,1a,2,7b-tetrahydrocyclopropa[a]naphthalen-3-yl]methyl]-1-[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methanamine
CID 162101202
[2-[(E)-1-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]prop-1-enyl]phenyl]methanimine
CID 167135279
2-[6-[2-Chloro-3-[cyclopropyl(difluoro)methoxy]-4-methylphenyl]-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine;ethenamine
CID 172357826
2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine
CID 164910693
N-[(Z)-[3-[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]pentyliminomethyl]-5-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]cyclopropanamine
CID 164910822
2-[6-(2,3-dichlorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(3-fluorophenyl)-N-methylethanamine
CID 169233901
2-[6-(5-Chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine
CID 169233958
(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine
CID 169234030
(Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine
CID 169234094

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine?
The IUPAC name of 2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine (CID 169234020) is 2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine.
What is the SMILES notation for 2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine?
The canonical SMILES for 2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine is C=C1/C=C\C(C(=C)NCC(c2cccc(F)c2)c2cc(C)c(OCC)c(-c3ccc(C)c(Cl)c3C)n2)=C/N=C(/C2CC2)N1.
What is the InChIKey of 2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine?
The InChIKey is YNGJYXUUTKZHSM-KGOMBXABSA-N. The full InChI is InChI=1S/C36H38ClFN4O/c1-7-43-35-22(3)17-32(42-34(35)30-16-11-21(2)33(37)24(30)5)31(27-9-8-10-29(38)18-27)20-39-25(6)28-13-12-23(4)41-36(40-19-28)26-14-15-26/h8-13,16-19,26,31,39H,4,6-7,14-15,20H2,1-3,5H3,(H,40,41)/b13-12-,28-19+.
What are the key properties of 2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine?
2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine has a molecular weight of 597.18 g/mol, XLogP of 8.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 169234020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).